[Tue Oct 31 17:49:28 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/656/pcff+.frc md5 sum: 271FB553B535FE0449E31A6F8A0898D3 MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 2 stages #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 bar Stage 2: This LAMMPS calculation has 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/656/pcff+.frc) Current system formula: K31Na812Li10Mg206S31Cl1203O2892H5536 (K31Na812Li10Mg206S31Cl1203O2892H5536) The nonbond terms are handled with a cutoff at 12 Angstrom. The long-range Coulomb interactions are handled with the pppm method to a precision of 0.00001. The long-range van der Waals interactions are included via tail corrections. Stage 2.2: Minimize using conjugate gradients and linesearch fast Relative energy convergence: 0.0 Force convergence: 1.0 Maximum atomic motion: 0.05 Maximum number of iterations: 3000 Maximum number of force evaluations: 10000 Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs T is 298.2 K Stage 2.6: Custom code -- Custom code reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 7 7 0 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 10000 10000 c_myADF1\[*\] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.2 0 3.2 fix ad2 subset_Layer1 ave/time 1 10000 10000 c_myADF2\[*\] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.5 0 3.5 fix ad3 subset_Layer1 ave/time 1 10000 10000 c_myADF3\[*\] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 2.6 0 2.6 fix ad4 subset_Layer1 ave/time 1 10000 10000 c_myADF4\[*\] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 7 7 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 10000 10000 c_myADF5\[*\] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.7 0 4.7 fix ad6 subset_Layer1 ave/time 1 10000 10000 c_myADF6\[*\] file tmp6.adf mode vector timestep 1 run 10000 unfix 1 unfix ad1 unfix ad2 unfix ad3 unfix ad4 unfix ad5 unfix ad6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 bar Stage 2: This LAMMPS calculation has 6 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/656/pcff+.frc) Current system formula: K31Na812Li10Mg206S31Cl1203O2892H5536 (K31Na812Li10Mg206S31Cl1203O2892H5536) The nonbond terms are handled with a cutoff at 12 Angstrom. The long-range Coulomb interactions are handled with the pppm method to a precision of 0.00001. The long-range van der Waals interactions are included via tail corrections. Stage 2.2: Minimize using conjugate gradients and linesearch fast Relative energy convergence: 0.0 Force convergence: 1.0 Maximum atomic motion: 0.05 Maximum number of iterations: 3000 Maximum number of force evaluations: 10000 Note: 2.2_Minimization.out contains warning messages from LAMMPS - examine this file for additional information. The minimization finished after 2573 steps ending because the force tolerance Property Value Units ------------------ ---------- ----------- nSteps: 2573 Initial Fmax: 10359.7 kJ/mol/Ang Fmax: 0.8 kJ/mol/Ang Initial Frms: 217.8 kJ/mol/Ang Frms: 0.0 kJ/mol/Ang P: -6820.7 atm V: 140506.0 Ang^3 rho: 1.4235 g/mL Sxx: 6970.0 atm Syy: 7069.9 atm Szz: 6422.2 atm Syz: -44.5 atm Sxz: -88.8 atm Sxy: 10.9 atm Initial Epot: -1269667.8 kJ/mol Epot: -1332223.2 kJ/mol a: 36.8271 Ang b: 36.8271 Ang c: 103.6000 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -2.6 kJ/mol/Ang sum_fy: 2.8 kJ/mol/Ang sum_fz: 0.0 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 1000000.0 fs T: 298.09 +/- 0.13 K 0 0.0% P: -215 +/- 16 atm 0 0.0% V: 140506 +/- 0 Ang^3 0 0.0% rho: 1.42352 +/- 0 g/mL 0 0.0% Etotal: -1261261 +/- 69 kJ/mol 2000 20.0% Epot: -1289624 +/- 64 kJ/mol 2000 20.0% Ekin: 28358 +/- 12 kJ/mol 0 0.0% Evdw: 143880 +/- 66 kJ/mol 0 0.0% Ecoul: -1433951 +/- 97 kJ/mol 1000 10.0% Sxx: -206 +/- 15 atm 0 0.0% Syy: -202 +/- 23 atm 0 0.0% Szz: 1053 +/- 34 atm 0 0.0% Syz: 14 +/- 19 atm 0 0.0% Sxz: -14 +/- 13 atm 0 0.0% Sxy: 3 +/- 17 atm 0 0.0% Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: 3000000.0 fs T: 298.17 +/- 0.062 K 0 0.0% P: -219 +/- 14 atm 0 0.0% V: 140506 +/- 0 Ang^3 0 0.0% rho: 1.42352 +/- 0 g/mL 0 0.0% Etotal: -1261454 +/- 56 kJ/mol 0 0.0% Epot: -1289820 +/- 55 kJ/mol 0 0.0% Ekin: 28366.1 +/- 5.9 kJ/mol 0 0.0% Evdw: 143898 +/- 39 kJ/mol 0 0.0% Ecoul: -1434178 +/- 68 kJ/mol 0 0.0% Sxx: -217 +/- 15 atm 0 0.0% Syy: -212 +/- 20 atm 0 0.0% Szz: 1086 +/- 22 atm 0 0.0% Syz: 3 +/- 12 atm 0 0.0% Sxz: 2 +/- 15 atm 0 0.0% Sxy: -8.1 +/- 9.3 atm 0 0.0% Group Interactions analysis for groups Layer2/Li_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -45.13 kJ/mol largest E_ab = 32.46 kJ/mol mean = 2.385 kJ/mol mean of squares = 61.87 (kJ/mol)^2 standard deviation = 7.495 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Na_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -31.25 kJ/mol largest E_ab = 26.5 kJ/mol mean = -1.946 kJ/mol mean of squares = 49.11 (kJ/mol)^2 standard deviation = 6.733 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/K_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -72.24 kJ/mol largest E_ab = 87.03 kJ/mol mean = 7.906 kJ/mol mean of squares = 414.6 (kJ/mol)^2 standard deviation = 18.76 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Mg_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -965.2 kJ/mol largest E_ab = 93.16 kJ/mol mean = -426.4 kJ/mol mean of squares = 1.973e+05 (kJ/mol)^2 standard deviation = 124.3 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/Cl_1 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -758 kJ/mol largest E_ab = 325.6 kJ/mol mean = -193.7 kJ/mol mean of squares = 5.107e+04 (kJ/mol)^2 standard deviation = 116.4 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/SO4 (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -148.4 kJ/mol largest E_ab = 97.24 kJ/mol mean = -4.871 kJ/mol mean of squares = 802 (kJ/mol)^2 standard deviation = 27.9 kJ/mol -------------------------------------------------------------------- Group Interactions analysis for groups Layer2/H2O (total interaction energy evaluations = 30000) -------------------------------------------------------------------- smallest E_ab = -889.7 kJ/mol largest E_ab = -579.5 kJ/mol mean = -741 kJ/mol mean of squares = 5.506e+05 (kJ/mol)^2 standard deviation = 38.37 kJ/mol -------------------------------------------------------------------- Stage 2.6: Custom code -- Custom code reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 7 7 0 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 10000 10000 c_myADF1\[*\] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.2 0 3.2 fix ad2 subset_Layer1 ave/time 1 10000 10000 c_myADF2\[*\] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.5 0 3.5 fix ad3 subset_Layer1 ave/time 1 10000 10000 c_myADF3\[*\] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 2.6 0 2.6 fix ad4 subset_Layer1 ave/time 1 10000 10000 c_myADF4\[*\] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 7 7 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 10000 10000 c_myADF5\[*\] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.7 0 4.7 fix ad6 subset_Layer1 ave/time 1 10000 10000 c_myADF6\[*\] file tmp6.adf mode vector timestep 1 run 10000 unfix 1 unfix ad1 unfix ad2 unfix ad3 unfix ad4 unfix ad5 unfix ad6 LAMMPS stage successfully completed on 32 core(s) on Wed 01 November 2023 at 17:19:47 CST after 84604 s (23:30:04) Entire job completed on Wed 01 November 2023 at 17:19:47 CST after 84604 s (23:30:04) and running 1 tasks.